2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide

C19H14FN5O — CID 122485308

IUPAC2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1
InChIInChI=1S/C19H14FN5O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)23-10-15-12-5-2-1-4-11(12)8-9-22-15/h1-9H,10H2,(H,23,26)(H2,21,24,25)
InChIKeyGPVIWBXVHNPRED-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.83
Rot. Bonds3

About 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide

2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide (PubChem CID 122485308) has the molecular formula C19H14FN5O and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide
PubChem CID122485308
Molecular FormulaC19H14FN5O
Molecular Weight347.35 g/mol
Exact Mass347.12
IUPAC Name2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1
InChIInChI=1S/C19H14FN5O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)23-10-15-12-5-2-1-4-11(12)8-9-22-15/h1-9H,10H2,(H,23,26)(H2,21,24,25)
InChIKeyGPVIWBXVHNPRED-UHFFFAOYSA-N
XLogP2.83
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide?
The IUPAC name of 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide (CID 122485308) is 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide?
The canonical SMILES for 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide is Nc1nc(C(=O)NCc2nccc3ccccc23)c2cccc(F)c2n1.
What is the InChIKey of 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide?
The InChIKey is GPVIWBXVHNPRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O/c20-14-7-3-6-13-16(14)24-19(21)25-17(13)18(26)23-10-15-12-5-2-1-4-11(12)8-9-22-15/h1-9H,10H2,(H,23,26)(H2,21,24,25).
What are the key properties of 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide?
2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide has a molecular weight of 347.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-fluoro-N-(isoquinolin-1-ylmethyl)quinazoline-4-carboxamide is sourced from PubChem (CID 122485308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).